State-to-state quantum versus classical dynamics study of the OH plus CO -> H + CO2 reaction in full dimensions (J=0): checking the validity of the quasi-classical trajectory method
文献类型：期刊论文
| 作者 | Liu, Shu1,2; Chen, Jun1,2 ; Fu, Bina1,2; Zhang, Dong H.1,2
|
| 刊名 | theoretical chemistry accounts
 |
| 出版日期 | 2014-08-24 |
| 卷号 | 133期号:10 |
| 关键词 | Complex-forming reaction State-to-state Quantum dynamics Quasi-classical trajectory |
| 英文摘要 | we report full-dimensional state-to-state quantum mechanical (qm) and quasi-classical trajectory (qct) calculations on the title reaction for the ground rovibrational initial state with total angular momentum fixed at zero on the accurate potential energy (pes) constructed recently by using permutation-invariant polynomial-neural network method (li et al. in j chem phys 140:044327, 2014), to check the validity of the qct method for the reaction. it is found that the qm state-to-state results strongly depend on the resonance structures in reaction, but the collision energy-averaged results show a smooth change with the increase of collision energy. overall, the agreement between collision energy-averaged qm and qct state-to-state results is satisfactory, in particular at high collision energy region, indicating that the qct method is rather accurate on describing dynamics of the reaction on the pes. on the other hand, because earlier studies revealed the qct results on the pes do not agree very well with the experimental measurements available, more theoretical and experimental studies should be carried out to achieve a full understanding on the dynamics of this benchmark complex-forming reaction. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | potential-energy surface ; wave-packet ; reaction probabilities ; dimensional quantum ; h+co2 reaction ; oh+co ; distributions ; excitation ; chemistry ; hoco |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000341093700001 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/145829]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Shu,Chen, Jun,Fu, Bina,et al. State-to-state quantum versus classical dynamics study of the OH plus CO -> H + CO2 reaction in full dimensions (J=0): checking the validity of the quasi-classical trajectory method[J]. theoretical chemistry accounts,2014,133(10). |
| APA | Liu, Shu,Chen, Jun,Fu, Bina,&Zhang, Dong H..(2014).State-to-state quantum versus classical dynamics study of the OH plus CO -> H + CO2 reaction in full dimensions (J=0): checking the validity of the quasi-classical trajectory method.theoretical chemistry accounts,133(10). |
| MLA | Liu, Shu,et al."State-to-state quantum versus classical dynamics study of the OH plus CO -> H + CO2 reaction in full dimensions (J=0): checking the validity of the quasi-classical trajectory method".theoretical chemistry accounts 133.10(2014). |
入库方式： OAI收割
来源：大连化学物理研究所
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